4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 842507
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(cn(c(c1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)C)C(=O)C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H32N4O2/c1-5-9-25-10-8-21(7-6-20(25)27)16-24(12-11-23(21)4)15-19-13-18(17(2)26)14-22(19)3/h5,13-14H,1,6-12,15-16H2,2-4H3
• InChIKey: BSMVOJZDOVXKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-9-allyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.896889
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7554038
• LogD (pH = 7.4): 0.015941883
• Log P: 0.79025817
• 摩尔折射率: 109.3601 cm^3
• 极化性: 41.877518 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5